12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

C151H172B2N6O3Si — CID 174044606

About 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine

12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (PubChem CID 174044606) has the molecular formula C151H172B2N6O3Si and a molecular weight of 2168.79 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• PubChem CID: 174044606
• Molecular Formula: C151H172B2N6O3Si
• Molecular Weight: 2168.79 g/mol
• Exact Mass: 2167.34
• IUPAC Name: 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccc([Si](C)(C)C)cc6)cc2c53)C(C)(C)CCC7(C)C)C(C)(Cc2cccc3c2Oc2ccccc2N3c2cc3c5c(c2)N(c2ccc6c(c2)C(C)(C)CCC6(C)C)c2c(oc6cc7c(cc26)C(C)(C)CCC7(C)C)B5c2cc5c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(C)(C)CCC5(C)C)CCC4(C)C)cc1
• InChI: InChI=1S/C151H172B2N6O3Si/c1-137(2,3)91-48-50-96(51-49-91)155-121-86-113-116(84-118(121)153-130-123(155)77-100(154(94-43-37-36-38-44-94)95-52-56-102(57-53-95)163(33,34)35)78-125(130)158(97-54-58-105-107(75-97)142(14,15)62-60-140(105,10)11)133-104-82-110-115(88-129(104)162-136(133)153)149(28,29)69-65-145(110,20)21)151(32,71-70-150(113,30)31)89-90-42-41-46-120-134(90)160-127-47-40-39-45-119(127)156(120)101-79-124-131-126(80-101)159(98-55-59-106-108(76-98)143(16,17)63-61-141(106,12)13)132-103-81-109-114(148(26,27)68-64-144(109,18)19)87-128(103)161-135(132)152(131)117-83-111-112(147(24,25)67-66-146(111,22)23)85-122(117)157(124)99-73-92(138(4,5)6)72-93(74-99)139(7,8)9/h36-59,72-88H,60-71,89H2,1-35H3
• InChIKey: MFSPCZUGGVPNKJ-UHFFFAOYSA-N
• XLogP: 38.14
• TPSA: 54.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2168.79
LogP ≤ 5	38.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The IUPAC name of 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine (CID 174044606) is 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine.

What is the SMILES notation for 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The canonical SMILES for 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5oc6cc7c(cc6c5N(c5ccc6c(c5)C(C)(C)CCC6(C)C)c5cc(N(c6ccccc6)c6ccc([Si](C)(C)C)cc6)cc2c53)C(C)(C)CCC7(C)C)C(C)(Cc2cccc3c2Oc2ccccc2N3c2cc3c5c(c2)N(c2ccc6c(c2)C(C)(C)CCC6(C)C)c2c(oc6cc7c(cc26)C(C)(C)CCC7(C)C)B5c2cc5c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)C(C)(C)CCC5(C)C)CCC4(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

The InChIKey is MFSPCZUGGVPNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C151H172B2N6O3Si/c1-137(2,3)91-48-50-96(51-49-91)155-121-86-113-116(84-118(121)153-130-123(155)77-100(154(94-43-37-36-38-44-94)95-52-56-102(57-53-95)163(33,34)35)78-125(130)158(97-54-58-105-107(75-97)142(14,15)62-60-140(105,10)11)133-104-82-110-115(88-129(104)162-136(133)153)149(28,29)69-65-145(110,20)21)151(32,71-70-150(113,30)31)89-90-42-41-46-120-134(90)160-127-47-40-39-45-119(127)156(120)101-79-124-131-126(80-101)159(98-55-59-106-108(76-98)143(16,17)63-61-141(106,12)13)132-103-81-109-114(148(26,27)68-64-144(109,18)19)87-128(103)161-135(132)152(131)117-83-111-112(147(24,25)67-66-146(111,22)23)85-122(117)157(124)99-73-92(138(4,5)6)72-93(74-99)139(7,8)9/h36-59,72-88H,60-71,89H2,1-35H3.

What are the key properties of 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine?

12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine has a molecular weight of 2168.79 g/mol, XLogP of 38.14, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-5-[[10-[12-(3,5-ditert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-yl]phenoxazin-4-yl]methyl]-5,8,8,23,23,26,26-heptamethyl-N-phenyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-N-(4-trimethylsilylphenyl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaen-15-amine is sourced from PubChem (CID 174044606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).